Geometry & MOs

Info

ID:

132917

PubChem CID:

51446130

Reduced:

FSN3O3H22C27 (1)

Stoich.:

ABC3D3E22F27 (1)

Weight, g/mol:

475.106257

ΔHf, kcal/mol:

-43.21

Dipole, Da:

2.9

IP(EA), eV:

 -8.65(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

(5E)-5-[[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazol-4-olate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)C2=C(NC(=C([C@@H]2C3=CC=CO3)C#N)SCC(=O)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations